In-silico identification of stigmasta-4,22-dien-3-one as a potential White spot syndrome virus (WSSV) inhibitor via ligand-receptor interaction analysis

Author:

Raja Bharath1,Radhakrishnan Vidya1

Affiliation:

1. Vellore Institute of Technology University

Abstract

Abstract White spot syndrome, a viral disease caused by the white spot syndrome virus in penaeid shrimp, is causing significant economic losses in the shrimp farming industry. Envelope structural proteins are considered to be the first molecules to interact with the host cell upon viral attachment. Thus, these envelope proteins are identified as promising molecular targets for drug development. In the present study, the anti-viral activity of Sargassum wightii was determined by both in-vitro and in-silico analysis. Crabs were injected with petroleum ether extract of S. wightii along with WSSV for the experimental challenge and observed 30 days post-infection. The anti-viral activity of S. wightii was confirmed by bio-assay, histopathology and in-silico analysis. GC–MS analysis of S. wightii identified 15 compounds, respectively. An in-silico molecular docking of the envelope protein VP28, VP26 and VP24 with ligand stigmasta-4,22-dien-3-one exhibited high binding energy. Molecular simulation and dynamics were done to validate the stability protein-ligand binding. Therefore, the results of the present study confirmed that S. wightii can be used for treatment of WSSV.

Publisher

Research Square Platform LLC

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